Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
419250 | 2e9g RC | 10141 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2e9g
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 168
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.004
_Stereo_assign_list.Total_e_high_states 465.852
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 7 GLY QA 134 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 PRO QB 142 no 100.0 100.0 0.702 0.702 0.000 3 1 no 0.000 0 0
1 10 PRO QD 164 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 PRO QG 163 no 100.0 100.0 0.419 0.419 0.000 2 0 no 0.005 0 0
1 12 PRO QB 141 no 100.0 100.0 1.017 1.017 0.000 3 1 no 0.000 0 0
1 12 PRO QD 90 no 100.0 100.0 0.806 0.806 0.000 7 1 no 0.000 0 0
1 12 PRO QG 162 no 100.0 100.0 0.362 0.362 0.000 2 0 no 0.011 0 0
1 13 ILE QG 71 no 100.0 100.0 2.642 2.642 0.000 9 2 no 0.004 0 0
1 14 PRO QB 161 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 PRO QD 70 no 100.0 100.0 0.386 0.386 0.000 9 1 no 0.030 0 0
1 15 ASP QB 133 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 16 LEU QD 12 no 95.0 100.0 2.520 2.520 0.000 24 11 no 0.049 0 0
1 17 LYS QE 160 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 LYS QG 85 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 18 VAL QG 7 no 100.0 100.0 20.949 20.949 0.000 28 8 no 0.007 0 0
1 19 PHE QB 17 no 100.0 100.0 0.889 0.889 0.000 20 10 no 0.004 0 0
1 20 GLU QB 132 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 21 ARG QB 131 no 100.0 100.0 0.829 0.829 0.000 4 0 no 0.000 0 0
1 21 ARG QG 138 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 22 GLU QB 159 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 GLU QG 137 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.012 0 0
1 23 GLY QA 84 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 VAL QG 19 no 100.0 100.0 8.477 8.477 0.000 19 1 no 0.002 0 0
1 25 GLN QE 158 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 GLN QG 100 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 26 LEU QB 21 no 100.0 100.0 1.696 1.696 0.000 19 11 no 0.000 0 0
1 26 LEU QD 4 no 100.0 100.0 25.069 25.069 0.000 32 10 no 0.000 0 0
1 27 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 28 LEU QB 30 no 100.0 100.0 2.184 2.184 0.000 16 6 no 0.000 0 0
1 28 LEU QD 36 no 100.0 100.0 2.582 2.582 0.000 14 4 no 0.000 0 0
1 29 SER QB 99 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 31 ILE QG 83 no 100.0 100.0 0.874 0.874 0.000 8 0 no 0.001 0 0
1 32 ARG QB 157 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 ARG QD 135 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.035 0 0
1 32 ARG QG 86 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.012 0 0
1 33 PRO QB 72 no 100.0 100.0 1.147 1.147 0.000 9 3 no 0.006 0 0
1 33 PRO QD 14 no 100.0 100.0 1.659 1.659 0.000 22 6 no 0.008 0 0
1 33 PRO QG 40 no 100.0 100.0 0.629 0.629 0.000 13 4 no 0.012 0 0
1 35 GLU QG 82 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 36 ASN QB 32 no 100.0 0.0 0.000 0.000 0.000 16 12 no 0.001 0 0
1 36 ASN QD 68 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 37 PRO QB 156 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 PRO QD 81 no 100.0 100.0 0.419 0.419 0.000 8 0 no 0.000 0 0
1 37 PRO QG 140 no 100.0 100.0 1.077 1.077 0.000 3 0 no 0.000 0 0
1 39 LEU QB 18 no 100.0 100.0 4.565 4.565 0.000 20 13 no 0.011 0 0
1 39 LEU QD 1 no 100.0 100.0 20.659 20.659 0.000 38 20 no 0.011 0 0
1 40 LEU QB 39 no 100.0 100.0 1.161 1.161 0.000 13 4 no 0.000 0 0
1 40 LEU QD 2 no 100.0 100.0 28.781 28.781 0.000 35 12 no 0.005 0 0
1 41 LEU QB 38 no 100.0 100.0 1.359 1.359 0.000 14 7 no 0.001 0 0
1 41 LEU QD 13 no 100.0 100.0 28.324 28.324 0.000 23 13 no 0.006 0 0
1 42 ILE QG 155 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ILE QG 28 no 100.0 100.0 1.972 1.972 0.000 16 0 no 0.010 0 0
1 48 ASN QB 110 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 48 ASN QD 35 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.005 0 0
1 49 PHE QB 130 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QB 129 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 80 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 52 GLY QA 154 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.021 0 0
1 54 VAL QG 5 no 100.0 100.0 25.351 25.351 0.000 32 11 no 0.041 0 0
1 57 PHE QB 107 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 58 ILE QG 98 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.001 0 0
1 59 CYS QB 45 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.015 0 0
1 60 GLN QB 128 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 60 GLN QE 153 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 6 no 100.0 100.0 6.825 6.825 0.000 29 15 no 0.002 0 0
1 64 PRO QB 152 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 PRO QD 33 no 100.0 100.0 4.753 4.753 0.000 15 8 no 0.002 0 0
1 64 PRO QG 55 no 100.0 100.0 2.429 2.429 0.000 11 4 no 0.000 0 0
1 66 SER QB 127 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 67 LEU QB 16 no 100.0 100.0 1.614 1.614 0.000 21 11 no 0.000 0 0
1 67 LEU QD 11 no 100.0 100.0 22.226 22.226 0.000 25 10 no 0.000 0 0
1 68 GLN QB 26 no 100.0 100.0 0.514 0.514 0.000 17 6 no 0.006 0 0
1 68 GLN QE 168 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.006 0 0
1 68 GLN QG 97 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.009 0 0
1 69 LEU QD 8 no 100.0 100.0 29.379 29.379 0.000 28 10 no 0.003 0 0
1 70 GLN QB 78 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.003 0 0
1 70 GLN QE 151 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 LEU QB 167 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 71 LEU QD 25 no 100.0 100.0 12.595 12.595 0.000 17 4 no 0.000 0 0
1 72 GLN QB 24 no 100.0 0.0 0.000 0.000 0.000 18 8 no 0.004 0 0
1 72 GLN QE 54 no 100.0 100.0 0.254 0.254 0.000 11 4 no 0.011 0 0
1 72 GLN QG 64 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 74 PRO QD 126 no 100.0 100.0 0.272 0.272 0.000 4 0 no 0.020 0 0
1 74 PRO QG 139 no 100.0 100.0 0.736 0.736 0.000 3 0 no 0.000 0 0
1 75 SER QB 77 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.004 0 0
1 76 GLY QA 150 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 ASN QB 76 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 77 ASN QD 96 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 79 VAL QG 9 no 100.0 100.0 16.464 16.464 0.000 26 9 no 0.005 0 0
1 80 PRO QB 106 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.002 0 0
1 80 PRO QD 61 no 100.0 100.0 0.970 0.970 0.000 10 3 no 0.023 0 0
1 80 PRO QG 149 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 82 ARG QD 75 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.099 0 0
1 83 GLY QA 125 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 84 GLY QA 63 no 100.0 100.0 0.347 0.347 0.000 10 4 no 0.000 0 0
1 85 LEU QB 67 no 100.0 100.0 0.724 0.724 0.000 10 8 no 0.000 0 0
1 85 LEU QD 66 no 100.0 100.0 7.164 7.164 0.000 10 6 no 0.001 0 0
1 86 PRO QB 95 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 86 PRO QD 48 no 100.0 100.0 0.763 0.763 0.000 12 4 no 0.000 0 0
1 87 ILE QG 44 no 100.0 100.0 0.745 0.745 0.000 12 2 no 0.002 0 0
1 89 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.001 0 0
1 90 LEU QB 27 no 100.0 100.0 2.023 2.023 0.000 17 10 no 0.002 0 0
1 90 LEU QD 15 no 100.0 100.0 30.045 30.045 0.000 22 12 no 0.004 0 0
1 91 PHE QB 60 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.004 0 0
1 92 ARG QB 51 no 100.0 100.0 1.025 1.025 0.000 12 6 no 0.000 0 0
1 92 ARG QD 69 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.001 0 0
1 92 ARG QG 105 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 93 ILE QG 47 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 94 LEU QB 20 no 100.0 100.0 3.204 3.204 0.000 19 9 no 0.017 0 0
1 95 ASN QB 89 no 100.0 100.0 0.740 0.740 0.000 8 4 no 0.000 0 0
1 95 ASN QD 124 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 96 PRO QB 115 no 100.0 100.0 1.168 1.168 0.000 5 0 no 0.000 0 0
1 96 PRO QD 37 no 100.0 0.0 0.000 0.001 0.001 14 6 no 0.085 0 0
1 96 PRO QG 91 no 100.0 100.0 1.545 1.545 0.000 7 3 no 0.000 0 0
1 97 ASN QB 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 97 ASN QD 104 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 98 LYS QD 148 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QE 147 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 98 LYS QG 123 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 100 PRO QD 94 no 100.0 100.0 0.460 0.460 0.000 6 0 no 0.009 0 0
1 100 PRO QG 103 no 100.0 100.0 1.301 1.301 0.000 6 2 no 0.000 0 0
1 101 LEU QB 136 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 101 LEU QD 109 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 102 ARG QB 93 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.028 0 0
1 103 LEU QB 56 no 100.0 100.0 1.982 1.982 0.000 11 5 no 0.000 0 0
1 103 LEU QD 50 no 100.0 100.0 2.828 2.828 0.000 12 5 no 0.000 0 0
1 104 LYS QB 42 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.004 0 0
1 104 LYS QG 73 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 105 LEU QD 23 no 100.0 100.0 17.681 17.681 0.000 18 5 no 0.000 0 0
1 106 ARG QB 34 no 100.0 100.0 3.109 3.109 0.000 14 4 no 0.004 0 0
1 106 ARG QD 52 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.004 0 0
1 107 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.010 0 0
1 107 LEU QD 3 no 100.0 100.0 38.005 38.005 0.000 33 13 no 0.000 0 0
1 109 TYR QB 102 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 110 ASP QB 122 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 111 HIS QB 88 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.002 0 0
1 112 PHE QB 146 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLN QE 121 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 115 SER QB 120 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 116 VAL QG 10 no 100.0 100.0 32.881 32.881 0.000 25 4 no 0.004 0 0
1 117 GLN QE 119 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 118 GLU QB 59 no 100.0 100.0 0.404 0.404 0.000 10 1 no 0.000 0 0
1 118 GLU QG 166 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 119 ILE QG 62 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.004 0 0
1 120 PHE QB 145 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 121 GLU QB 114 no 100.0 100.0 0.584 0.584 0.000 5 0 no 0.013 0 0
1 121 GLU QG 118 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 122 VAL QG 22 no 100.0 100.0 20.624 20.624 0.000 18 1 no 0.006 0 0
1 123 ASN QB 144 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 123 ASN QD 113 no 100.0 100.0 0.371 0.371 0.000 5 0 no 0.000 0 0
1 124 ASN QB 65 no 100.0 0.0 0.000 0.001 0.001 10 6 no 0.139 0 0
1 124 ASN QD 111 no 100.0 0.0 0.000 0.001 0.001 6 6 no 0.139 0 0
1 125 LEU QB 57 no 100.0 100.0 0.391 0.391 0.000 11 7 no 0.014 0 0
1 125 LEU QD 31 no 100.0 100.0 5.718 5.718 0.000 16 7 no 0.000 0 0
1 126 PRO QB 112 no 100.0 100.0 0.859 0.859 0.000 5 0 no 0.000 0 0
1 126 PRO QD 41 no 100.0 100.0 0.622 0.622 0.000 13 8 no 0.000 0 0
1 126 PRO QG 117 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 127 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 16 4 no 0.017 0 0
1 128 GLU QB 101 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 128 GLU QG 116 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 129 SER QB 87 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 130 TRP QB 165 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 131 GLN QB 92 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 131 GLN QE 108 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 131 GLN QG 143 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_